Members

Principal Investigator

Alberto Roldan

Alberto is a motivated computational materials scientist with interest in dynamic processes on surfaces, especially those that are relevant in heterogeneous catalysis. His research is based on computer simulation linking materials composition and atomic structure to the reactivity of relevance to chemistry and sustainable industry. His background and skills, especially his research record on nanoparticles and heterogeneous catalysis, have given him special insight into the dynamic activity of the interfaces and their effect on structure stabilities, which are crucial for conducting a smart design of materials and catalysts. His research, hence, aims to improve the energy efficiency and sustainability of chemical process driven by a deep understanding of the structure-activity-stability relationship.

Postdocs

Alexandre Boucher

Upon finishing the PhD in 2024 in the group, Alex obtained funding from EPSRC impact acceleration accounts further broadering the impact of his research. He followed it up as a leading postdoc in the EU FASTER project. --- 2025/202X ---

PhD Students

Lucas Rivera Blair

Lucas completed his MChem in Chemistry at the University of Strathclyde, Glasgow, in 2025. His master's thesis was a computational study titled 'Understanding INVEST: Computational Analysis of Excited-State Properties, Solvent Influence and Design Strategies,' throughout which he gained experience in DFT and MCSCF methods. During his undergraduate degree, he completed an industrial placement in Zurich, Switzerland, where he was responsible for the synthesis and characterisation of thermo-reversible polymers. In his final year of study, he was awarded the Andersonian Centenary Prize. He is currently pursuing a PhD on the electrochemical conversion of CO2 in collaboration with Aarhus University. --- 2025/--